/usr/share/psi4/samples/dft-psivar/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 | #! HF and DFT variants single-points on zmat methane, mostly to test that
#! PSI variables are set and computed correctly.
#! Now also testing that CSX harvesting PSI variables correctly
molecule meth {
0 1
C
H 1 CH2
H 1 CH2 2 HCH
H 1 CH2 2 HCH 3 120.0
H 1 CH2 2 HCH 3 240.0
CH2 = 1.099503
HCH = 109.471209
units angstrom
}
set basis 6-31g*
set scf_type df
set dft_radial_points 99
set dft_spherical_points 302
set scf e_convergence 8
set scf d_convergence 8
energy('scf')
clean()
energy('b3lyp')
clean()
energy('b3lyp-d')
clean()
energy('b2plyp')
clean()
energy('b2plyp-d')
|